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Authors
Xu, Yunyao https://orcid.org/0000-0001-6587-9528
Zhang, Lichirui https://orcid.org/0009-0006-5565-1574
Sergeyev, Ivan V.
Greenberg, Matthew W. https://orcid.org/0000-0002-5081-3099
Saenz, Natalie
Beecher, Alex
Cooke, Daniel
Friesner, Richard A.
Owen, Jonathan S. https://orcid.org/0000-0001-5502-3267
McDermott, Ann E. https://orcid.org/0000-0002-9249-1649
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Funding
Funding for this research was provided by:
NSF | BIO | Division of Molecular and Cellular Biosciences (24-27038)
NSF | Directorate for Mathematical & Physical Sciences | Division of Chemistry (2004008)
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Article History
Received: 2 November 2024
Accepted: 25 July 2025
First Online: 26 September 2025
Competing interests
: The authors declare the following competing interests: R.A.F. is a cofounder and consultant for Schrodinger Inc. The remaining authors declare no competing interests.
